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convergence problem and linearisation energy

Elk Users
mosahhar
2013-02-14
2013-06-11
  • mosahhar
    mosahhar
    2013-02-14

    Hi all
    I'm running the C6H6 molecule as a test runand  in terminal I get a warning saying :
    arning(linengy): linearisation energy not found
    for species    1
    atom    6
    local-orbital    3
    order    3
    and s.c. loop    1
    of course, this warning includes all elements in the input file and calculation continues. energy is pretty converged but after 200 loops, "RMS change in effective potential " does not converge. the following is my input file:

    asks
      2
     
    maxscl
    600

    !autolinengy
    ! .true.

    !autormt
    ! .true.

    !spinpol
    !.true.

    ! use iterative diagonalisation
    tseqit
    .true.

    !tauseq
    ! 0.05

    !tau0atm
    !0.1

    xctype
      20

    ! molecule calculation
    molecule
    .true.

    ! use very small energy cut-off
    rgkmax
      4.0

    !gmaxvr
    ! 22.0

    ! deband
    ! 0.01

    sppath
      '/home/TYAN/elk-1.4.22/species/'

    avec
      15.66915   0.00000   0.00000
      0.00000   15.66915   0.00000
      0.00000   0.00000   8.66915

    scale
    1.0

    atoms
       2                                    : nspecies
    'C.in'                                  : spfname
      6                                    : natoms; atpos, bfcmt below
      5.75287   9.59278   4.00000    0.00000000  0.00000000  0.00000000
      8.37552   9.85596   5.00000    0.00000000  0.00000000  0.00000000
      9.91476   7.71626   4.00000    0.00000000  0.00000000  0.00000000
      4.66945   7.18992   5.00000    0.00000000  0.00000000  0.00000000
      6.20870   5.05021   4.00000    0.00000000  0.00000000  0.00000000
      8.83135   5.31339   5.00000    0.00000000  0.00000000  0.00000000
    'H.in'
      6
      4.55361  11.25985   4.00000      0.00000000  0.00000000  0.00000000
      9.21962  11.72808   5.00000    0.00000000  0.00000000  0.00000000
      11.95812   7.92130   4.00000    0.00000000  0.00000000  0.00000000
      2.62610   6.98487   5.00000    0.00000000  0.00000000  0.00000000
      5.36460   3.17810   4.00000    0.00000000  0.00000000  0.00000000
      10.03061  3.64632   5.00000    0.00000000  0.00000000  0.00000000

    I have changed many parameters but the warning still exists and "RMS change in effective potential" does not converge.
    What is wrong?
    any help is appreciated
    Mosahhar